qtm-iisc / CoFFEELinks
Corrections for formation energy and eigenvalues for charged defect simulations
☆14Updated 2 years ago
Alternatives and similar repositories for CoFFEE
Users that are interested in CoFFEE are comparing it to the libraries listed below
Sorting:
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 6 months ago
- Builds 2D heterostructures via coincidence lattice theory.☆14Updated last year
- Tools required to calculate the SLME of materials☆13Updated last year
- BoltzTraP_Tools is an interface written using Python 2 language. It allows to parse and plot BoltzTraP output DATA☆19Updated 4 years ago
- Projected Electronic Bands in Quantum Espresso☆14Updated 3 weeks ago
- WanTiBEXOS code repository☆15Updated last week
- Python program for analyzing the output files of phonopy.☆14Updated 4 years ago
- AICON2: A program for calculating transport properties quickly and accurately☆15Updated 2 years ago
- Calculate 3rd order elastic constant.☆13Updated 7 months ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆14Updated 3 months ago
- Effective mass calculation with DFT☆16Updated last year
- This is a GPU optimized version of ShengBTE.☆18Updated last year
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆18Updated 3 months ago
- topoPhonon package is a python package that allows users to calculate topological properties (berry phase, berry curvature, wannier charg…☆24Updated last month
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Updated 9 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 9 months ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆14Updated 5 years ago
- ☆21Updated 10 months ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- Magnetic critical temperature Calculator☆17Updated last year
- Electro-Chemical Optimizer☆12Updated 7 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 4 years ago
- Visualizations☆14Updated 3 years ago
- Installation steps for various programs like VASP, LAMMPS, Quantum Espresso, Siesta in parallel☆16Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Updated 3 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Updated this week
- Unfolding the band structure of a supercell obtained with VASP☆25Updated 2 years ago
- extract third order force constants from TDEP output☆10Updated 5 years ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆24Updated last month